MPQC
3.0.0-alpha
ccsd_t1.h
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//
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// ccsd_t1.h --- computes the T1 residual vector of CCSD
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//
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// Copyright (C) 2009 Toru Shiozaki
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//
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// Author: Toru Shiozaki <shiozaki.toru@gmail.com>
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// Maintainer: TS
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//
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// This file is part of the SC Toolkit.
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//
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// The SC Toolkit is free software; you can redistribute it and/or modify
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// it under the terms of the GNU Library General Public License as published by
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// the Free Software Foundation; either version 2, or (at your option)
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// any later version.
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//
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// The SC Toolkit is distributed in the hope that it will be useful,
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// but WITHOUT ANY WARRANTY; without even the implied warranty of
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// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
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// GNU Library General Public License for more details.
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//
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// You should have received a copy of the GNU Library General Public License
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// along with the SC Toolkit; see the file COPYING.LIB. If not, write to
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// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
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//
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// The U.S. Government is granted a limited license as per AL 91-7.
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//
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#ifndef _chemistry_qc_ccr12_ccsd_t1_h
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#define _chemistry_qc_ccr12_ccsd_t1_h
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#include <chemistry/qc/ccr12/ccr12_info.h>
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namespace
sc
{
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class
CCSD_T1
{
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protected
:
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CCR12_Info
* z;
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std::vector<Tensor*> in;
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void
smith_0_1(
Ref<Tensor>
&);
//z->f1()=>out
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void
offset_smith_0_2();
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void
smith_0_2_0();
//z->f1()=>in.at(1)
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void
offset_smith_1_4();
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void
smith_1_4_0();
//z->f1()=>in.at(2)
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void
smith_2_11();
//z->t1(),z->v2()=>in.at(2)
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void
smith_1_4();
//z->t1(),in.at(2)=>in.at(1)
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void
smith_1_7();
//z->t1(),z->v2()=>in.at(1)
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void
smith_1_14();
//z->t2(),z->v2()=>in.at(1)
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void
smith_0_2(
Ref<Tensor>
&);
//z->t1(),in.at(1)=>out
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void
offset_smith_0_3();
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void
smith_0_3_0();
//z->f1()=>in.at(1)
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void
smith_1_8();
//z->t1(),z->v2()=>in.at(1)
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void
smith_0_3(
Ref<Tensor>
&);
//z->t1(),in.at(1)=>out
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void
offset_smith_0_5();
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void
smith_0_5_0();
//z->f1()=>in.at(1)
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void
smith_1_12();
//z->t1(),z->v2()=>in.at(1)
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void
smith_0_5(
Ref<Tensor>
&);
//z->t2(),in.at(1)=>out
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void
smith_0_6(
Ref<Tensor>
&);
//z->t1(),z->v2()=>out
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void
offset_smith_0_9();
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void
smith_0_9_0();
//z->v2()=>in.at(1)
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void
smith_1_13();
//z->t1(),z->v2()=>in.at(1)
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void
smith_0_9(
Ref<Tensor>
&);
//z->t2(),in.at(1)=>out
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void
smith_0_10(
Ref<Tensor>
&);
//z->t2(),z->v2()=>out
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public
:
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CCSD_T1
(
CCR12_Info
* info);
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~
CCSD_T1
();
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void
compute_amp(
Ref<Tensor>
& out);
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};
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}
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#endif
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sc::Ref
A template class that maintains references counts.
Definition:
ref.h:361
sc::CCSD_T1
Definition:
ccsd_t1.h:35
sc
Contains all MPQC code up to version 3.
Definition:
mpqcin.h:14
sc::CCR12_Info
CCR12_Info is the compilation of members that are used in CC and CC-R12 methods.
Definition:
ccr12_info.h:50
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